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CAS 816-39-7 1,3-DIBROMOACETONE molecular structure lightbox
CAS RN: 816-39-7

1,3-DIBROMOACETONE

  • Product code: SSC-190003
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 816-39-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry
5g >95% 0 Out of Stock Shanghai Inquiry
10g >95% 0 Out of Stock Shenzhen Inquiry
25g >95% 0 Out of Stock Beijing Inquiry

816-39-7 / 1,3-dibromopropan-2-one

Standard CAS: 816-39-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
816-39-7
Multi CAS
Yes
Molecular Formula
C3H4BR2O
Molecular Weight
215.870000
Exact Mass
215.860840
InChI
InChI=1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2
InChIKey
LQQKDSXCDXHLLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
32.59
TPSA
17.07

LogP / Solubility

WLOGP
1.35
MLOGP
1.19
XLogP3
1.5
Consensus LogP
1.35
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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